1-[(3-methoxyphenyl)methyl]-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 328908
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C(C)C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C27H31N3O4/c1-18(2)29(4)27(33)24-17-30(15-21-7-6-8-22(13-21)34-5)16-23(25(24)31)26(32)28-14-20-11-9-19(3)10-12-20/h6-13,16-18H,14-15H2,1-5H3,(H,28,32)
• InChIKey: PZCVVCXSGULSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-1-[(3-methoxyphenyl)methyl]-N3-methyl-N5-[(4-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-isopropyl-1-(3-methoxybenzyl)-N-methyl-N'-(4-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4665077
• LogD (pH = 7.4): 3.4665082
• Log P: 3.4665082
• Molar Refractivity: 133.2912 cm^3
• Polarizability: 50.55314 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -6.42
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6